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Ethyl 2,4-Dimethyl-1,3-Dioxolane-2-Acetate
CAS: 6290-17-1 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6290-17-1
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
Ethyl 2,4-Dimethyl-1,3-Dioxolane-2-Acetate
1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl ester
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
NSC 6547
Ethyl 2,4-dimethyl-1,3-dioxolane-2-carboxylate
2,4-Dimethyl-2-[(ethoxycarbonyl)methyl]-1,3-dioxolane
Ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
Fragolane
Identifiers:
SMILES:
CCOC(=O)CC1(C)OCC(C)O1
InChI:
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
75-76 °C @ Press: 4 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Boiling Point | 75-76 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1(OCC(O1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSIXJEIRJVOUFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 1.0911 | RDKit |
| Molar Refractivity | 46.15400000000003 | RDKit |
